Model name? EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000 Stoichiometric species (literal list of strings)? ['Al', 'Pd'] Prototype label? A2B_cF12_225_c_a Temperature (K)? No temperature given Cauchy stress (literal list of floats, Voigt order xx,yy,zz,yz,xz,xy, eV/A^3)? No stress given Query result (literal list of dicts)? [{'instance-id': 2, 'a.si-value': 5.9521e-10, 'library-prototype-label.source-value': 'AB2_cF12_225_a_c', 'short-name.source-value': ['CaF2'], 'meta.uuid': 'TE_153935986211_002-and-MO_137572817842_000-1711747930-tr'}] Runtime arguments (literal dictonary)? {} ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Pd'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ]] spacegroup = 225 cell = [[5.9521, 0, 0], [0, 5.9521, 0], [0, 0, 5.9521]] ========================================= E L A S T I C C O N S T A N T C A L C U L A T I O N S Attempting to compute elastic constants with method energy-condensed and step generator MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. 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Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 1 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. Minimization converged after 0 steps. 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Summary of completed elastic constants calculation: Method: energy-condensed Step generator: MaxStepGenerator(_base_step=0.0001,_step_nom=None,_num_steps=14,_step_ratio=1.6,offset=0,num_extrap=0,check_num_steps=True,use_exact_steps=True,_scale=500,_state=State(x=array(1), method='forward', n=1, order=2)) Raw elastic constants [ASE units]: [[ 0.9235 0.67335 0.67334 0. -0. -0. ] [ 0.67335 0.9235 0.67334 -0. 0. -0. ] [ 0.67334 0.67334 0.92349 -0. 0. -0. ] [ 0. -0. -0. 0.20478 -0. -0. ] [-0. 0. 0. -0. 0.20477 0. ] [-0. -0. -0. -0. 0. 0.20477]] 95%% Error estimate [ASE units]: [[0.00005 0.00003 0.00003 0. 0.00001 0. ] [0.00003 0.00005 0.00003 0.00001 0. 0.00001] [0.00003 0.00003 0.00005 0.00001 0.00001 0.00001] [0. 0.00001 0.00001 0.00002 0. 0. ] [0.00001 0. 0.00001 0. 0. 0. ] [0. 0.00001 0.00001 0. 0. 0.00002]] Maximum deviation from material symmetry [ASE units]: 0.000011 R E S U L T S Elastic constants [GPa]: [[147.96034 107.88177 107.88175 0.00006 -0. -0.00002] [107.88177 147.96027 107.88176 -0.00001 0.00048 -0.00004] [107.88175 107.88176 147.96021 -0.00002 0. -0.00001] [ 0.00006 -0.00001 -0.00002 32.8098 -0. -0. ] [ -0. 0.00048 0. -0. 32.80809 0.00002] [ -0.00002 -0.00004 -0.00001 -0. 0.00002 32.8085 ]] 95 %% Error estimate [GPa]: [[0.00726 0.0043 0.0043 0.00055 0.00108 0.00035] [0.0043 0.00823 0.00445 0.00101 0.0005 0.00174] [0.0043 0.00445 0.00843 0.0015 0.00128 0.0017 ] [0.00055 0.00101 0.0015 0.00328 0.00036 0.00037] [0.00108 0.0005 0.00128 0.00036 0.00051 0.00003] [0.00035 0.00174 0.0017 0.00037 0.00003 0.00324]] Maximum deviation from material symmetry [GPa] = 0.00171 Bulk modulus [GPa] = 121.24126 Unique elastic constants for space group 225 [GPa] ['c11', 'c12', 'c44'] [147.96033660207772, 107.88177006071412, 32.809799618043556] Nearest matrix of isotropic elastic constants: Distance to isotropic state [-] = 0.54006 Isotropic bulk modulus [GPa] = 121.24126 Isotropic shear modulus [GPa] = 26.93685